3-(cyclopentylsulfanyl)propanoic acid

• ChemBase ID: 259470
• Molecular Formular: C8H14O2S
• Molecular Mass: 174.26056
• Monoisotopic Mass: 174.07145069
• SMILES: C(=O)(CCSC1CCCC1)O
• Canonical SMILES: OC(=O)CCSC1CCCC1
• InChI: InChI=1S/C8H14O2S/c9-8(10)5-6-11-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)
• InChIKey: QUPXQROMKUPCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(cyclopentylsulfanyl)propanoic acid
• Synonyms: 3-(cyclopentylsulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD09945007
• PubChem SID: 164315380
• PubChem CID: 24705591

CALCULATED PROPERTIES

• Acid pKa: 4.7666974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1756904
• LogD (pH = 7.4): -0.60044086
• Log P: 1.9819435
• Molar Refractivity: 46.2365 cm^3
• Polarizability: 18.32322 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%